・名古屋工業大学学術機関リポジトリは、名古屋工業大学内で生産された学術情報を電子的に収集・保存・発信するシステムです。 ・論文の著作権は、著者または出版社が保持しています。著作権法で定める権利制限規定を超える利用については、著作権者に許諾を得てください。 ・著者版フラグに「author」と記載された論文は、著者原稿となります。実際の出版社版とは、レイアウト、字句校正レベルの異同がある場合もあります。 ・Nagoya Institute of Technology Repository Sytem is built to collect, archive and offer electronically the academic information produced by Nagoya Institute of Technology. ・The copyright and related rights of the article are held by authors or publishers. The copyright owners' consents must be required to use it over the curtailment of copyrights. ・Textversion "Author " means the article is author's version. Author version may have some difference in layouts and wordings form publisher version.
Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2
利用統計を見る
File / Name
License
本文_fulltext
Copyright (1999) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.The following article appeared in Journal of Applied Physics, 86(6),pp.3036- 3041; 1999 and may be found at http://link.aip.org/link/?jap/86/3036
An interatomic potential model has been developed for molecular-dynamics simulations of TiO2 (rutile) based on the formalism of Streitz and Mintmire [J. Adhes. Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to the generalized electronegativity equalization principle. The present model potential reproduces the vibrational density of states, the pressure-dependent static dielectric constants, the melting temperature, and the surface relaxation of the rutile crystal, as well as the cohesive energy, the lattice constants, and the elastic moduli. We find the physical properties of rutile are significantly affected by dynamic charge transfer between Ti and O atoms. The potential allows us to perform atomistic simulations on nanostructured TiO2 with various kinds of interfaces (surfaces, grain boundaries, dislocations, etc.).
Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2
本文_fulltext
(185.69KB)
